GENERAL INFO

Title: 000288772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.898325215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5323 0.3519 -0.0066 0.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0825 -96.8780 -123.7854 0.0477 -4.5551 4.7269

JOB |

Energies

Energy Value Units
SCF Done: -824.898311359 Eh
Zero-point correction 0.295975 Eh
Thermal correction to Energy 0.314655 Eh
Thermal correction to Enthalpy 0.315599 Eh
Thermal correction to Gibbs Free Energy 0.245816 Eh
Sum of electronic and zero-point Energies -824.602336 Eh
Sum of electronic and thermal Energies -824.583657 Eh
Sum of electronic and thermal Enthalpies -824.582712 Eh
Sum of electronic and thermal Free Energies -824.652496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5373 -0.3385 0.0596 0.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7664 -96.0941 -124.8542 0.8438 3.3116 -1.5827

Report data Creative Commons License
This HTML file Creative Commons License